Algorithms for Macromolecular Modelling 2004

研究者和他的同事组织了一个关于大分子建模计算方法的国际多学科研讨会。本次研讨会的目的是评估用于模拟大分子的算法工具的发展现状。分子模拟现在是研究大量化学过程的标准工具，从纳米技术的应用到生物分子结构和功能的识别和预测。迄今为止，许多挑战已经以不完整的方式解决，并且对高性能计算的高质量算法和支持数学理论的持续需求。会议的主要议题是力评估、集成、优化和采样的算法；结构预测、反应路径、自由能分布和构象动力学方法；力场和隐式溶剂的建模；量子经典和经典弹性模型的多尺度技术。关于最新成果的信息交流促进了研究进展，避免了重复的努力，特别是因为很少有国际会议专门讨论这个主题。更重要的是，它使化学和生命科学家意识到有价值的计算和数学技术；与此同时，它使数学科学家意识到问题的特殊性，并使他们能够深入了解问题的解决方案。会议的日程安排，包括摘要和公开讨论的报告，可在网上查阅。会议由主要专家的全体会议、初级和高级研究人员的平行会议和一个有组织的讨论会组成。这项资助的大多数人都是初级研究人员或代表性不足的群体的成员。计算机模拟可以提供有关生物分子和其他大分子的几何和行为的信息，这些信息很难通过实验获得。这些信息是生物技术、材料科学和纳米技术的核心。然而，目前的计算方法经常消耗长达数周的计算机时间，而且往往可靠性有限。为了考虑这些问题，研究者和他的同事于2004年8月18-21日在英国莱斯特大学组织了多学科的国际研讨会“大分子建模算法”。研讨会的目的是促进对构建更快、更可靠的仿真软件实现方法的研究。要做到这一点，最好将数学科学家的专业知识与化学和生命科学家的物理见解结合起来。这个研讨会在强调科学的需要和仿真软件的数学细节方面几乎是独一无二的。会议由主要专家的全体会议、初级和高级研究人员的平行会议和一个结构化的讨论会组成。该项目为参加研讨会的美国参与者提供旅费；大多数被支持的人是初级研究人员或代表性不足的群体的成员。研讨会的成果通过一个专门的网站发布。此外，受邀演讲人的科学论文将发表在SpringerVerlag的计算科学与工程系列讲座笔记（LNCSE）上。

Skeel0406516The investigator and his colleagues organize an international,multidisciplinary workshop on computational methods for macromolecularmodeling. The goal of this workshop is to assess the state of the artin the development of algorithmic tools for simulation of largemolecules. Molecular simulation is now a standard tool for studyingvast plethora of chemical processes ranging from applications innanotechnology to the identification and prediction of biomolecularstructure and function. To date, many challenges have been addressedin an incomplete manner, and there is a continuing demand for highquality algorithms and supporting mathematical theory for highperformance computations. The principal topics of the meeting arealgorithms for force evaluation, integration, optimization, andsampling; methods for structure prediction, reaction paths, freeenergy profiles and conformational dynamics; modeling of force fieldsand implicit solvents; and multiscale techniques for quantum-classicaland classical-elastic models. Exchange of information about thelatest results stimulates research progress and avoids duplicateefforts, especially because there are infrequent internationalmeetings devoted to this topic. Even more, it makes chemical and lifescientists aware of valuable computational and mathematicaltechniques; and at the same time, it makes mathematical scientistsaware of the specific nature of the problems and exposes them toinsights into their solution. The program for the meeting, includingabstracts and a report of the open discussion, is made available onthe web. The meeting consists of plenary talks by leading experts,parallel talks by junior and senior researchers, and a structureddiscussion session. Most of those supported by this grant are juniorresearchers or members of underrepresented groups. Computer simulations can provide information about the geometry andbehavior of biomolecules and other large molecules that is difficultto obtain experimentally. Such information is central tobiotechnology, materials science, and nanotechnology. However,current computational methods often consume up to weeks of computertime and are often of limited reliability. To consider these issues,the investigator and his colleagues organize the multidisciplinary,international workshop "Algorithms for Macromolecular Modelling" onAugust 18-21, 2004 at the University of Leicester in the UnitedKingdom. The purpose of the workshop is to stimulate research on theconstruction of yet faster and more reliable methods forimplementation in simulation software. This is best achieved bycombining the expertise of mathematical scientists with the physicalinsights of chemical and life scientists. This workshop is almostunique in the emphasis that is gives to both the needs of the scienceand the mathematical details of the simulation software. The meetingconsists of plenary talks by leading experts, parallel talks by juniorand senior researchers, and a structured discussion session. Thisproject supports travel for United States participants in theworkshop; most of those supported are junior researchers or members ofunderrepresented groups. The results of the workshop are disseminatedthrough a dedicated website. In addition, the collected scientificarticles by the invited speakers will be published in SpringerVerlag's Lecture Notes series in Computational Science and Engineering(LNCSE).